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Study of the structure of some meta-substituted and para-substituted phenyl and benzoyl isocyanates by MNDO method

I. Danihel, P. Kristian, and F. Barnikol

Department of Organic Chemistry, Faculty of Natural Sciences, P. J. Šafárik University, CS-04167 Košice


Abstract: It has been found on the basis of optimized MNDO calculations for a series of the meta- and /?flra-substituted phenyl and benzoyl isocyanates that the —NCO group is nonlinear in both cases (deviation from linearity is about 13°). While the optimized bond lengths are in good agreement with the experimental values, the optimized values of the CNC valence angle are smaller than the experimental values. For some substituted benzoyl isocyanates the MNDO calculation leads to incorrect conformation of the —CONCO group with respect to phenyl rest. The values of overall positive charge and LUMO coefficients of electrophilic centres of benzoyl isocyanates enable us to estimate the selectivity with respect to nucleophilic agents.

Full paper in Portable Document Format: 435a609.pdf


Chemical Papers 43 (5) 609–617 (1989)

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